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	hartrees
Energy at 0K	-78.934661
Energy at 298.15K	-78.938502
HF Energy	-78.606526
Nuclear repulsion energy	36.590219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3169	3091
2	A'	3070	2994
3	A'	2986	2912
4	A'	1482	1445
5	A'	1458	1422
6	A'	1383	1349
7	A'	1072	1046
8	A'	970	946
9	A'	464	453
10	A"	3278	3197
11	A"	3115	3038
12	A"	1468	1432
13	A"	1186	1156
14	A"	801	781
15	A"	136	133

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.702	0.000
C2	-0.011	0.802	0.000
H3	1.022	-1.110	0.000
H4	-0.517	-1.105	0.895
H5	-0.517	-1.105	-0.895
H6	0.073	1.361	-0.935
H7	0.073	1.361	0.935

	C1	C2	H3	H4	H5	H6	H7
C1		1.5036	1.1106	1.1040	1.1040	2.2666	2.2666
C2	1.5036		2.1729	2.1661	2.1661	1.0931	1.0931
H3	1.1106	2.1729		1.7797	1.7797	2.8074	2.8074
H4	1.1040	2.1661	1.7797		1.7899	3.1271	2.5358
H5	1.1040	2.1661	1.7797	1.7899		2.5358	3.1271
H6	2.2666	1.0931	2.8074	3.1271	2.5358		1.8708
H7	2.2666	1.0931	2.8074	2.5358	3.1271	1.8708

All results from a given calculation for C₂H₅ (Ethyl radical)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C2H5 (Ethyl radical)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅ (Ethyl radical)